[
  {
    "molid": "mol4501",
    "smiles": "Cc1nc2cc(N)c(N)cc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cc(N)c(N)cc2[nH]1",
        "std_free_energy": -5.517894744873047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2cc(N)c(N)cc2[nH+]1",
        "std_free_energy": -6.784671306610107,
        "relative_population": 0.7138624406054639
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2cc([NH3+])c(N)cc2[nH]1",
        "std_free_energy": -5.195757865905762,
        "relative_population": 0.1457330965493815
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2cc(N)c([NH3+])cc2[nH]1",
        "std_free_energy": -5.15850830078125,
        "relative_population": 0.1404044628451546
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1nc2cc([NH3+])c([NH3+])cc2[nH]1",
        "std_free_energy": 0.9142727255821228,
        "relative_population": 0.34881720395629445
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH]c2cc([NH3+])c(N)cc2[nH+]1",
        "std_free_energy": 1.0148539543151855,
        "relative_population": 0.3154394624229511
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH]c2cc(N)c([NH3+])cc2[nH+]1",
        "std_free_energy": 0.9524737596511841,
        "relative_population": 0.3357433336207544
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "Cc1[nH]c2cc([NH3+])c([NH3+])cc2[nH+]1",
        "std_free_energy": 3.7234013080596924,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2cc(N)c(N)cc2[n-]1",
        "std_free_energy": 9.72626781463623,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]